Geometry & MOs

Info

ID:	40390
PubChem CID:	8144033
Reduced:	OS2N5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	403.189592
ΔH_f, kcal/mol:	73.61
Dipole, Da:	12.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758956
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC2=NN(C(=S)S2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations